methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate

C33H48O8 — CID 134870364

IUPACmethyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)OC)O1)C[C@@H](/C=C/C[C@H](O)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1)OCOC
InChIInChI=1S/C33H48O8/c1-24-17-18-39-29(20-24)15-16-32(35)31(34)13-7-11-28(40-23-37-4)21-25(2)19-26(3)22-30-12-6-9-27(41-30)10-8-14-33(36)38-5/h6-7,9,11,15-17,26-32,34-35H,2,10,12-13,18-23H2,1,3-5H3/b11-7+,16-15+/t26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKeyGMCRNHLJAQFAIZ-HRQGFOTQSA-N
MW572.74 g/mol
LogP4.58
Rot. Bonds16

About methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate

methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate (PubChem CID 134870364) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate
PubChem CID134870364
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Namemethyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)OC)O1)C[C@@H](/C=C/C[C@H](O)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1)OCOC
InChIInChI=1S/C33H48O8/c1-24-17-18-39-29(20-24)15-16-32(35)31(34)13-7-11-28(40-23-37-4)21-25(2)19-26(3)22-30-12-6-9-27(41-30)10-8-14-33(36)38-5/h6-7,9,11,15-17,26-32,34-35H,2,10,12-13,18-23H2,1,3-5H3/b11-7+,16-15+/t26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKeyGMCRNHLJAQFAIZ-HRQGFOTQSA-N
XLogP4.58
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate with MolForge

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Related Compounds

4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11249931
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 10918058
(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954551
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954596
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-hydroxybut-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 57660040
(1R,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 58700111
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026927
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026975
4-[(2R,6R)-2-[(2S,7E,10S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59280825
(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59806042
4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59806045
(3S,4S,6E,8S,12S)-8-(methoxymethoxy)-12-methyl-10-methylidene-13-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4-diol
CID 59806061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate?
The IUPAC name of methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate (CID 134870364) is methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate.
What is the SMILES notation for methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate?
The canonical SMILES for methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)OC)O1)C[C@@H](/C=C/C[C@H](O)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1)OCOC.
What is the InChIKey of methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate?
The InChIKey is GMCRNHLJAQFAIZ-HRQGFOTQSA-N. The full InChI is InChI=1S/C33H48O8/c1-24-17-18-39-29(20-24)15-16-32(35)31(34)13-7-11-28(40-23-37-4)21-25(2)19-26(3)22-30-12-6-9-27(41-30)10-8-14-33(36)38-5/h6-7,9,11,15-17,26-32,34-35H,2,10,12-13,18-23H2,1,3-5H3/b11-7+,16-15+/t26-,27-,28+,29+,30-,31-,32-/m0/s1.
What are the key properties of methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate?
methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate has a molecular weight of 572.74 g/mol, XLogP of 4.58, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate is sourced from PubChem (CID 134870364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).